(5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one

C33H46O4 — CID 58598493

IUPAC(5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
SMILESCCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OC[C@@H]3CCC(=O)O3)c(C)c2)cc1C)CCC
InChIInChI=1S/C33H46O4/c1-7-18-32(35,19-8-2)20-17-26-11-12-27(21-24(26)5)33(9-3,10-4)28-13-15-30(25(6)22-28)36-23-29-14-16-31(34)37-29/h11-13,15,17,20-22,29,35H,7-10,14,16,18-19,23H2,1-6H3/b20-17+/t29-/m0/s1
InChIKeyBCBMUJPACWWTSC-XZIKCTTASA-N
MW506.73 g/mol
LogP7.84
Rot. Bonds13

About (5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one

(5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one (PubChem CID 58598493) has the molecular formula C33H46O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is (5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
PubChem CID58598493
Molecular FormulaC33H46O4
Molecular Weight506.73 g/mol
Exact Mass506.34
IUPAC Name(5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
SMILESCCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OC[C@@H]3CCC(=O)O3)c(C)c2)cc1C)CCC
InChIInChI=1S/C33H46O4/c1-7-18-32(35,19-8-2)20-17-26-11-12-27(21-24(26)5)33(9-3,10-4)28-13-15-30(25(6)22-28)36-23-29-14-16-31(34)37-29/h11-13,15,17,20-22,29,35H,7-10,14,16,18-19,23H2,1-6H3/b20-17+/t29-/m0/s1
InChIKeyBCBMUJPACWWTSC-XZIKCTTASA-N
XLogP7.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The IUPAC name of (5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one (CID 58598493) is (5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one is CCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OC[C@@H]3CCC(=O)O3)c(C)c2)cc1C)CCC.
What is the InChIKey of (5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The InChIKey is BCBMUJPACWWTSC-XZIKCTTASA-N. The full InChI is InChI=1S/C33H46O4/c1-7-18-32(35,19-8-2)20-17-26-11-12-27(21-24(26)5)33(9-3,10-4)28-13-15-30(25(6)22-28)36-23-29-14-16-31(34)37-29/h11-13,15,17,20-22,29,35H,7-10,14,16,18-19,23H2,1-6H3/b20-17+/t29-/m0/s1.
What are the key properties of (5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
(5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one has a molecular weight of 506.73 g/mol, XLogP of 7.84, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one is sourced from PubChem (CID 58598493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).